CID 11252527

2,4-dimethoxybenzyl isocyanate

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

COC1=CC(=C(C=C1)CN=C=O)OC

InChI

InChI=1S/C10H11NO3/c1-13-9-4-3-8(6-11-7-12)10(5-9)14-2/h3-5H,6H2,1-2H3

InChIKey

HDLWLDXVEAXTMM-UHFFFAOYSA-N

Compound name

1-(isocyanatomethyl)-2,4-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
Patents: 193.0739 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	194.08118	139.9
[M+Na]+	216.06312	152.4
[M+NH4]+	211.10772	147.6
[M+K]+	232.03706	146.0
[M-H]-	192.06662	142.1
[M+Na-2H]-	214.04857	146.7
[M]+	193.07335	142.2
[M]-	193.07445	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe